BDBM476987 Inhibitor 8 of SARS-CoV-2 Mpro

SMILES: Clc1cc(OCC2CCCC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N

InChI Key: InChIKey=PPVFDMZTQNQFKN-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 476987   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM476987 (Inhibitor 8 of SARS-CoV-2 Mpro) Show SMILES Clc1cc(OCC2CCCC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C29H24ClN3O2/c30-24-12-22(13-26(15-24)35-19-20-6-1-2-7-20)28-14-23(27-10-4-3-8-21(27)16-31)18-33(29(28)34)25-9-5-11-32-17-25/h3-5,8-15,17-18,20H,1-2,6-7,19H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	328	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476987 (Inhibitor 8 of SARS-CoV-2 Mpro) Show SMILES Clc1cc(OCC2CCCC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C29H24ClN3O2/c30-24-12-22(13-26(15-24)35-19-20-6-1-2-7-20)28-14-23(27-10-4-3-8-21(27)16-31)18-33(29(28)34)25-9-5-11-32-17-25/h3-5,8-15,17-18,20H,1-2,6-7,19H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	328	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021)
					More data for this Ligand-Target Pair